1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol

C24H40O2S — CID 15456620

IUPAC1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol
SMILESOCCCCCCCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C24H40O2S/c25-21-15-7-5-3-1-2-4-6-12-18-23(26)24(19-13-9-14-20-24)27-22-16-10-8-11-17-22/h8,10-11,16-17,23,25-26H,1-7,9,12-15,18-21H2
InChIKeyKAHKAICRCCBTEQ-UHFFFAOYSA-N
MW392.65 g/mol
LogP6.74
Rot. Bonds14

About 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol

1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol (PubChem CID 15456620) has the molecular formula C24H40O2S and a molecular weight of 392.65 g/mol. Its IUPAC name is 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol.

Molecular Properties

Compound Name1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol
PubChem CID15456620
Molecular FormulaC24H40O2S
Molecular Weight392.65 g/mol
Exact Mass392.27
IUPAC Name1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol
SMILESOCCCCCCCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C24H40O2S/c25-21-15-7-5-3-1-2-4-6-12-18-23(26)24(19-13-9-14-20-24)27-22-16-10-8-11-17-22/h8,10-11,16-17,23,25-26H,1-7,9,12-15,18-21H2
InChIKeyKAHKAICRCCBTEQ-UHFFFAOYSA-N
XLogP6.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
1-[(Phenylthio)methyl]cyclohexanol
CID 329393
1-(Phenylsulfanyl)-2-octanol
CID 11276474
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10956055
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
1,1-Bis(phenylsulfanyl)octan-2-ol
CID 12499757
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol?
The IUPAC name of 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol (CID 15456620) is 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol.
What is the SMILES notation for 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol?
The canonical SMILES for 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol is OCCCCCCCCCCCC(O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol?
The InChIKey is KAHKAICRCCBTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2S/c25-21-15-7-5-3-1-2-4-6-12-18-23(26)24(19-13-9-14-20-24)27-22-16-10-8-11-17-22/h8,10-11,16-17,23,25-26H,1-7,9,12-15,18-21H2.
What are the key properties of 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol?
1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol has a molecular weight of 392.65 g/mol, XLogP of 6.74, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylsulfanylcyclohexyl)dodecane-1,12-diol is sourced from PubChem (CID 15456620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).